Crystallography Open Database

Information card for entry 4330986

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Coordinates	4330986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Fe S6
Calculated formula	C16 H14 Fe S6
SMILES	[Fe]123456789[c]%10([cH]4[cH]9[cH]8[cH]3%10)SC(S[c]31[cH]2[cH]7[cH]6[cH]53)=C1SC(=C(S1)SC)SC
Title of publication	Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic Communication to Reverse the Charge Transfer Direction
Authors of publication	Tetsuro Kusamoto; Kenji Takada; Ryota Sakamoto; Shoko Kume; Hiroshi Nishihara
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12102 - 12113
a	11.93 ± 0.0026 Å
b	15.0956 ± 0.003 Å
c	19.6212 ± 0.0042 Å
α	90°
β	96.8606 ± 0.0026°
γ	90°
Cell volume	3508.3 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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